2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate

C126H151BF5N11O11S — CID 159650668

IUPAC2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate
SMILESCCC(CF)Oc1ccc2nc(-c3ccc(N(CC)CC)cc3)ccc2c1.CCC(O)CF.CCN(CC)c1ccc(-c2ccc3cc(C)ccc3n2)cc1.CCN(CC)c1ccc(-c2ccc3cc(O)ccc3n2)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.Cc1ccc2[nH]c(=O)ccc2c1.Cc1ccc2nc(OS(=O)(=O)C(F)(F)F)ccc2c1.O=c1ccc2cc(O)ccc2[nH]1
InChIInChI=1S/C23H27FN2O.C20H22N2.C19H20N2O.C16H26BNO2.C14H23N.C11H8F3NO3S.C10H9NO.C9H7NO2.C4H9FO/c1-4-20(16-24)27-21-12-14-23-18(15-21)9-13-22(25-23)17-7-10-19(11-8-17)26(5-2)6-3;1-4-22(5-2)18-10-7-16(8-11-18)19-13-9-17-14-15(3)6-12-20(17)21-19;1-3-21(4-2)16-8-5-14(6-9-16)18-11-7-15-13-17(22)10-12-19(15)20-18;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;1-7-2-4-9-8(6-7)3-5-10(15-9)18-19(16,17)11(12,13)14;1-7-2-4-9-8(6-7)3-5-10(12)11-9;11-7-2-3-8-6(5-7)1-4-9(12)10-8;1-2-4(6)3-5/h7-15,20H,4-6,16H2,1-3H3;6-14H,4-5H2,1-3H3;5-13,22H,3-4H2,1-2H3;9-12H,7-8H2,1-6H3;8-9H,1-7H3;2-6H,1H3;2-6H,1H3,(H,11,12);1-5,11H,(H,10,12);4,6H,2-3H2,1H3
InChIKeyMRNJMXJGJXAQDF-UHFFFAOYSA-N
MW2133.53 g/mol
LogP28.77
Rot. Bonds24

About 2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate

2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 159650668) has the molecular formula C126H151BF5N11O11S and a molecular weight of 2133.53 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate
PubChem CID159650668
Molecular FormulaC126H151BF5N11O11S
Molecular Weight2133.53 g/mol
Exact Mass2132.13
IUPAC Name2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate
SMILESCCC(CF)Oc1ccc2nc(-c3ccc(N(CC)CC)cc3)ccc2c1.CCC(O)CF.CCN(CC)c1ccc(-c2ccc3cc(C)ccc3n2)cc1.CCN(CC)c1ccc(-c2ccc3cc(O)ccc3n2)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.Cc1ccc2[nH]c(=O)ccc2c1.Cc1ccc2nc(OS(=O)(=O)C(F)(F)F)ccc2c1.O=c1ccc2cc(O)ccc2[nH]1
InChIInChI=1S/C23H27FN2O.C20H22N2.C19H20N2O.C16H26BNO2.C14H23N.C11H8F3NO3S.C10H9NO.C9H7NO2.C4H9FO/c1-4-20(16-24)27-21-12-14-23-18(15-21)9-13-22(25-23)17-7-10-19(11-8-17)26(5-2)6-3;1-4-22(5-2)18-10-7-16(8-11-18)19-13-9-17-14-15(3)6-12-20(17)21-19;1-3-21(4-2)16-8-5-14(6-9-16)18-11-7-15-13-17(22)10-12-19(15)20-18;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;1-7-2-4-9-8(6-7)3-5-10(15-9)18-19(16,17)11(12,13)14;1-7-2-4-9-8(6-7)3-5-10(12)11-9;11-7-2-3-8-6(5-7)1-4-9(12)10-8;1-2-4(6)3-5/h7-15,20H,4-6,16H2,1-3H3;6-14H,4-5H2,1-3H3;5-13,22H,3-4H2,1-2H3;9-12H,7-8H2,1-6H3;8-9H,1-7H3;2-6H,1H3;2-6H,1H3,(H,11,12);1-5,11H,(H,10,12);4,6H,2-3H2,1H3
InChIKeyMRNJMXJGJXAQDF-UHFFFAOYSA-N
XLogP28.77
TPSA274.88 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002133.53
LogP ≤ 528.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of 2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate (CID 159650668) is 2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for 2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for 2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate is CCC(CF)Oc1ccc2nc(-c3ccc(N(CC)CC)cc3)ccc2c1.CCC(O)CF.CCN(CC)c1ccc(-c2ccc3cc(C)ccc3n2)cc1.CCN(CC)c1ccc(-c2ccc3cc(O)ccc3n2)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.Cc1ccc2[nH]c(=O)ccc2c1.Cc1ccc2nc(OS(=O)(=O)C(F)(F)F)ccc2c1.O=c1ccc2cc(O)ccc2[nH]1.
What is the InChIKey of 2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is MRNJMXJGJXAQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O.C20H22N2.C19H20N2O.C16H26BNO2.C14H23N.C11H8F3NO3S.C10H9NO.C9H7NO2.C4H9FO/c1-4-20(16-24)27-21-12-14-23-18(15-21)9-13-22(25-23)17-7-10-19(11-8-17)26(5-2)6-3;1-4-22(5-2)18-10-7-16(8-11-18)19-13-9-17-14-15(3)6-12-20(17)21-19;1-3-21(4-2)16-8-5-14(6-9-16)18-11-7-15-13-17(22)10-12-19(15)20-18;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;1-7-2-4-9-8(6-7)3-5-10(15-9)18-19(16,17)11(12,13)14;1-7-2-4-9-8(6-7)3-5-10(12)11-9;11-7-2-3-8-6(5-7)1-4-9(12)10-8;1-2-4(6)3-5/h7-15,20H,4-6,16H2,1-3H3;6-14H,4-5H2,1-3H3;5-13,22H,3-4H2,1-2H3;9-12H,7-8H2,1-6H3;8-9H,1-7H3;2-6H,1H3;2-6H,1H3,(H,11,12);1-5,11H,(H,10,12);4,6H,2-3H2,1H3.
What are the key properties of 2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate?
2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 2133.53 g/mol, XLogP of 28.77, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methylpyridine;2-[4-(diethylamino)phenyl]quinolin-6-ol;N,N-diethyl-4-[6-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(6-methylquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluorobutan-2-ol;6-hydroxy-1H-quinolin-2-one;6-methyl-1H-quinolin-2-one;(6-methylquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 159650668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).